3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one

C6H4FN5OS — CID 123981844

IUPAC3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one
SMILESNn1cc2nc(F)c(=O)[nH]c2nc1=S
InChIInChI=1S/C6H4FN5OS/c7-3-5(13)10-4-2(9-3)1-12(8)6(14)11-4/h1H,8H2,(H,10,11,13,14)
InChIKeyGXTVTHOKTMNVRO-UHFFFAOYSA-N
MW213.20 g/mol
LogP-0.30
Rot. Bonds

About 3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one

3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one (PubChem CID 123981844) has the molecular formula C6H4FN5OS and a molecular weight of 213.20 g/mol. Its IUPAC name is 3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one.

Molecular Properties

Compound Name3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one
PubChem CID123981844
Molecular FormulaC6H4FN5OS
Molecular Weight213.20 g/mol
Exact Mass213.01
IUPAC Name3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one
SMILESNn1cc2nc(F)c(=O)[nH]c2nc1=S
InChIInChI=1S/C6H4FN5OS/c7-3-5(13)10-4-2(9-3)1-12(8)6(14)11-4/h1H,8H2,(H,10,11,13,14)
InChIKeyGXTVTHOKTMNVRO-UHFFFAOYSA-N
XLogP-0.30
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one?
The IUPAC name of 3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one (CID 123981844) is 3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one.
What is the SMILES notation for 3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one?
The canonical SMILES for 3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one is Nn1cc2nc(F)c(=O)[nH]c2nc1=S.
What is the InChIKey of 3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one?
The InChIKey is GXTVTHOKTMNVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FN5OS/c7-3-5(13)10-4-2(9-3)1-12(8)6(14)11-4/h1H,8H2,(H,10,11,13,14).
What are the key properties of 3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one?
3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one has a molecular weight of 213.20 g/mol, XLogP of -0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-fluoro-2-sulfanylidene-8H-pteridin-7-one is sourced from PubChem (CID 123981844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).